2823659
  -OEChem-09192607173D

 38 40  0     0  0  0  0  0  0999 V2000
    0.7585    3.4094   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -3.2880   -0.8155 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4840   -2.3205   -1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.3504   -0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.4130   -0.9715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -2.2921   -0.7503 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4078    0.0859   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.2554    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    1.6432   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    2.2292    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.8459   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    1.5822   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -1.0871   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    2.2227   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    1.2565    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.1175    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781   -1.0622    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.0903    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.4359    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.6494   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.7898    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -2.0033   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -2.5734    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.3229   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    3.2486    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    2.9169   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.3131   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    1.9815   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    2.1358    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    0.4559   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    2.1479    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -1.9344    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.0861    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.1649    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   -0.2150   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -2.2337    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.6138   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -3.6276    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
2823659

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
4
25
12
28
29
18
16
8
10
26
21
23
19
15
5
11
14
20
30
2
7
3
9
27
22
17
24
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.15
11 0.3
12 0.14
13 0.13
14 0.71
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.27
25 0.15
3 -0.52
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.03
5 -0.73
6 0.91
7 -0.15
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
5 4 7 8 9 10 rings
6 16 19 20 21 22 23 rings
6 7 8 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
002B15EB00000001

> <PUBCHEM_MMFF94_ENERGY>
49.1487

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17199072838391980752
10616163 171 18413108372644754190
10622 236 18127676331032788135
12107183 9 18194975049635206529
12410352 35 18409166623247803828
12553582 1 18335128766103421530
12633257 1 16486961895757317960
13167823 11 18408327691528368744
13533116 47 18336550503268234273
13551218 46 18409173203617768843
14767858 380 17823158773938818486
15250474 111 18339922748132266062
15403338 16 17677887921115853403
15537594 2 18334587845010861572
16110190 28 18342172242239505666
17349148 13 18060415820369133445
17492 89 18267304420339227735
17818456 19 18340494348345565353
1813 80 17530969076930563604
20261772 1 18411419471276368890
20291156 8 18335136462800996808
20554085 129 16988008159788662265
20645477 70 17530972422905414852
21033648 29 15338846317525804217
21315759 227 17678175116667119154
21673915 165 18410290333232963442
21703447 108 17483102031910648721
21857420 4 16262585859242501918
22950370 63 18335707104771813704
23366157 5 17979357791698175161
23379529 103 17908144270872306166
235170 7 14345800405194144322
23559900 14 17773899582544671812
339767 52 18335968831536343866
345986 75 18262791852972942888
351380 3 18187931638387290010
3680242 22 18339656580856698659
4283 87 18333725827889651002
46194498 28 16588313838023313996
463206 1 18262241122338322922
56633871 153 18341897359637180839
6823239 73 17845112722067290070
7064713 232 18130788893535903395
7097593 13 18339641247412326628

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
11.52
3.57
1.11
2.67
0.45
-0.07
5.83
-1.96
0.25
0.66
0.23
0.29
-2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.372

> <PUBCHEM_SHAPE_VOLUME>
239.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$